2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

• ChemBase编号: 542621
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)Cc1nc[nH]c1
• Canonical SMILES: O=C(Nc1ccccc1OCCCc1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H21N3O2/c24-20(13-17-14-21-15-22-17)23-18-10-4-5-11-19(18)25-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14-15H,6,9,12-13H2,(H,21,22)(H,23,24)
• InChIKey: SFHSNZSAJHVVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• IUPAC传统名: 2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• 别名: 2-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.208409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.895936
• LogD (pH = 7.4): 3.57592
• Log P: 3.612708
• 摩尔折射率: 98.6575 cm^3
• 极化性: 37.3355 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8